REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1him_1_J DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTAGEKVT MScTSSGKQK NYLTWYQQKP GQPPKVLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcQN DYSNPLTFGG DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.321 176.300 0.035 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 1.147 121.742 120.570 0.042 0.000 2.588 2 I HA 0.182 4.351 4.170 -0.001 0.000 0.283 2 I C 0.617 176.762 176.117 0.047 0.000 1.119 2 I CA -0.342 60.991 61.300 0.055 0.000 1.419 2 I CB 0.697 38.742 38.000 0.074 0.000 1.394 2 I HN 0.039 nan 8.210 nan 0.000 0.562 3 V N 7.217 127.161 119.914 0.050 0.000 2.407 3 V HA 0.278 4.397 4.120 -0.001 0.000 0.278 3 V C 0.444 176.572 176.094 0.055 0.000 1.037 3 V CA -0.613 61.717 62.300 0.050 0.000 0.900 3 V CB 1.441 33.293 31.823 0.048 0.000 0.983 3 V HN 0.541 nan 8.190 nan 0.000 0.459 4 M N 4.858 124.490 119.600 0.053 0.000 2.061 4 M HA 0.345 4.824 4.480 -0.001 0.000 0.346 4 M C 0.092 176.434 176.300 0.070 0.000 1.112 4 M CA -0.314 55.016 55.300 0.050 0.000 1.021 4 M CB 0.924 33.533 32.600 0.016 0.000 1.530 4 M HN 0.778 nan 8.290 nan 0.000 0.437 5 T N 1.686 116.287 114.554 0.077 0.000 2.771 5 T HA 0.684 5.033 4.350 -0.001 0.000 0.281 5 T C -0.190 174.569 174.700 0.099 0.000 0.982 5 T CA -0.833 61.317 62.100 0.083 0.000 0.978 5 T CB 1.674 70.585 68.868 0.071 0.000 0.930 5 T HN 0.613 nan 8.240 nan 0.000 0.447 6 Q N 1.590 121.456 119.800 0.110 0.000 2.306 6 Q HA 0.710 5.049 4.340 -0.001 0.000 0.265 6 Q C -0.810 175.262 176.000 0.121 0.000 1.022 6 Q CA -0.986 54.900 55.803 0.137 0.000 0.853 6 Q CB 2.294 31.130 28.738 0.163 0.000 1.327 6 Q HN 0.745 nan 8.270 nan 0.000 0.449 7 S N 1.546 117.325 115.700 0.131 0.000 2.548 7 S HA 0.629 5.098 4.470 -0.001 0.000 0.276 7 S C -2.686 171.970 174.600 0.094 0.000 1.129 7 S CA -1.329 56.928 58.200 0.096 0.000 0.931 7 S CB 1.512 64.760 63.200 0.079 0.000 1.068 7 S HN 0.392 nan 8.310 nan 0.000 0.480 8 P HA 0.316 nan 4.420 nan 0.000 0.280 8 P C 0.444 177.779 177.300 0.057 0.000 1.272 8 P CA -0.555 62.577 63.100 0.053 0.000 0.819 8 P CB 0.909 32.631 31.700 0.036 0.000 1.122 9 S N -1.142 114.583 115.700 0.043 0.000 2.474 9 S HA 0.039 4.508 4.470 -0.001 0.000 0.235 9 S C 0.737 175.357 174.600 0.033 0.000 0.997 9 S CA 0.398 58.620 58.200 0.038 0.000 0.949 9 S CB -0.458 62.756 63.200 0.023 0.000 0.766 9 S HN 0.455 nan 8.310 nan 0.000 0.517 10 S N 0.814 116.533 115.700 0.032 0.000 2.546 10 S HA 0.714 5.183 4.470 -0.001 0.000 0.272 10 S C -1.625 172.998 174.600 0.037 0.000 1.140 10 S CA -0.714 57.506 58.200 0.034 0.000 0.920 10 S CB 2.005 65.215 63.200 0.015 0.000 1.083 10 S HN 0.301 nan 8.310 nan 0.000 0.476 11 L N 3.152 124.404 121.223 0.048 0.000 2.464 11 L HA 0.723 5.062 4.340 -0.001 0.000 0.266 11 L C -0.895 176.009 176.870 0.056 0.000 0.965 11 L CA -0.067 54.797 54.840 0.039 0.000 0.833 11 L CB 1.868 43.941 42.059 0.025 0.000 1.296 11 L HN 0.736 nan 8.230 nan 0.000 0.405 12 T N 2.922 117.512 114.554 0.060 0.000 2.772 12 T HA 0.671 5.020 4.350 -0.001 0.000 0.288 12 T C -0.039 174.696 174.700 0.058 0.000 0.994 12 T CA -0.624 61.529 62.100 0.088 0.000 0.951 12 T CB 1.046 69.990 68.868 0.127 0.000 0.933 12 T HN 0.632 nan 8.240 nan 0.000 0.447 13 V N 0.685 120.630 119.914 0.051 0.000 2.834 13 V HA 0.895 5.014 4.120 -0.001 0.000 0.313 13 V C -0.240 175.867 176.094 0.021 0.000 1.060 13 V CA -0.717 61.595 62.300 0.019 0.000 0.989 13 V CB 1.645 33.468 31.823 0.000 0.000 1.041 13 V HN 0.879 nan 8.190 nan 0.000 0.459 14 T N 2.389 116.943 114.554 0.001 0.000 2.824 14 T HA 0.743 5.093 4.350 -0.001 0.000 0.282 14 T C 0.109 174.797 174.700 -0.020 0.000 0.993 14 T CA 0.095 62.191 62.100 -0.007 0.000 0.967 14 T CB 1.430 70.294 68.868 -0.007 0.000 0.960 14 T HN 1.369 nan 8.240 nan 0.000 0.441 15 A N 1.595 124.402 122.820 -0.021 0.000 2.520 15 A HA 0.535 4.854 4.320 -0.001 0.000 0.245 15 A C 1.531 179.095 177.584 -0.033 0.000 1.072 15 A CA 0.587 52.608 52.037 -0.027 0.000 0.761 15 A CB -0.858 18.129 19.000 -0.022 0.000 1.004 15 A HN 1.774 nan 8.150 nan 0.000 0.499 16 G N 1.358 110.132 108.800 -0.045 0.000 2.176 16 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.232 16 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.232 16 G C 0.085 174.951 174.900 -0.056 0.000 0.986 16 G CA 0.374 45.445 45.100 -0.049 0.000 0.643 16 G HN 1.340 nan 8.290 nan 0.000 0.522 17 E N 0.405 120.570 120.200 -0.058 0.000 2.312 17 E HA 0.612 4.961 4.350 -0.001 0.000 0.259 17 E C 0.007 176.556 176.600 -0.086 0.000 1.122 17 E CA -0.936 55.428 56.400 -0.061 0.000 0.922 17 E CB 1.160 30.832 29.700 -0.046 0.000 1.109 17 E HN 0.157 nan 8.360 nan 0.000 0.442 18 K N 1.450 121.803 120.400 -0.079 0.000 2.297 18 K HA 0.241 4.560 4.320 -0.001 0.000 0.286 18 K C -0.995 175.548 176.600 -0.096 0.000 1.053 18 K CA -0.503 55.726 56.287 -0.096 0.000 0.940 18 K CB 0.821 33.275 32.500 -0.077 0.000 1.019 18 K HN 0.477 nan 8.250 nan 0.000 0.475 19 V N 1.134 120.971 119.914 -0.128 0.000 3.001 19 V HA 0.589 4.708 4.120 -0.001 0.000 0.314 19 V C -0.571 175.438 176.094 -0.141 0.000 1.099 19 V CA -0.954 61.271 62.300 -0.125 0.000 0.989 19 V CB 2.030 33.763 31.823 -0.151 0.000 1.040 19 V HN 0.794 nan 8.190 nan 0.000 0.434 20 T N 4.284 118.770 114.554 -0.114 0.000 3.172 20 T HA 0.607 4.956 4.350 -0.001 0.000 0.320 20 T C -0.611 174.051 174.700 -0.065 0.000 1.085 20 T CA -0.550 61.489 62.100 -0.101 0.000 1.052 20 T CB 1.311 70.143 68.868 -0.060 0.000 1.107 20 T HN 0.822 nan 8.240 nan 0.000 0.458 21 M N 1.236 120.796 119.600 -0.067 0.000 2.664 21 M HA 0.866 5.345 4.480 -0.001 0.000 0.314 21 M C -0.319 176.071 176.300 0.151 0.000 1.200 21 M CA -0.973 54.350 55.300 0.039 0.000 0.916 21 M CB 2.083 34.717 32.600 0.058 0.000 1.717 21 M HN 0.555 nan 8.290 nan 0.000 0.470 22 S N 0.318 116.156 115.700 0.230 0.000 2.600 22 S HA 0.788 5.257 4.470 -0.001 0.000 0.300 22 S C -1.079 173.740 174.600 0.367 0.000 1.087 22 S CA -0.771 57.608 58.200 0.300 0.000 0.965 22 S CB 2.047 65.354 63.200 0.178 0.000 1.089 22 S HN 0.985 nan 8.310 nan 0.000 0.496 23 c N 1.674 120.503 118.600 0.381 0.000 2.482 23 c HA 0.829 5.398 4.570 -0.001 0.000 0.317 23 c C -0.412 173.831 174.090 0.255 0.000 1.197 23 c CA 0.124 56.589 56.329 0.227 0.000 1.432 23 c CB 0.664 43.164 42.510 -0.017 0.000 2.062 23 c HN 1.005 nan 8.230 nan 0.000 0.471 24 T N 3.726 118.389 114.554 0.182 0.000 2.863 24 T HA 0.663 5.012 4.350 -0.001 0.000 0.285 24 T C -0.398 174.400 174.700 0.162 0.000 1.009 24 T CA -0.256 61.947 62.100 0.173 0.000 0.989 24 T CB 1.524 70.455 68.868 0.106 0.000 1.004 24 T HN 0.916 nan 8.240 nan 0.000 0.455 25 S N 1.042 116.861 115.700 0.198 0.000 2.475 25 S HA 0.358 4.827 4.470 -0.001 0.000 0.298 25 S C 1.413 176.078 174.600 0.107 0.000 1.119 25 S CA -0.490 57.801 58.200 0.153 0.000 1.085 25 S CB 1.509 64.841 63.200 0.219 0.000 1.028 25 S HN 0.723 nan 8.310 nan 0.000 0.489 26 S N 2.098 117.846 115.700 0.080 0.000 2.500 26 S HA 0.190 4.659 4.470 -0.001 0.000 0.239 26 S C 1.669 176.305 174.600 0.060 0.000 0.989 26 S CA 0.846 59.083 58.200 0.061 0.000 0.951 26 S CB -1.208 62.023 63.200 0.052 0.000 0.759 26 S HN 2.124 nan 8.310 nan 0.000 0.523 27 G N 1.950 110.723 108.800 -0.047 0.000 3.909 27 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.218 27 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.218 27 G C 0.906 175.791 174.900 -0.026 0.000 1.404 27 G CA 0.431 45.518 45.100 -0.022 0.000 0.905 27 G HN 0.498 nan 8.290 nan 0.000 0.589 28 K N 0.362 120.751 120.400 -0.019 0.000 2.366 28 K HA 0.126 4.446 4.320 -0.001 0.000 0.198 28 K C 0.827 177.361 176.600 -0.110 0.000 1.044 28 K CA 0.802 57.062 56.287 -0.046 0.000 0.973 28 K CB 0.016 32.535 32.500 0.033 0.000 0.767 28 K HN 0.398 nan 8.250 nan 0.000 0.475 29 Q N 0.594 120.342 119.800 -0.087 0.000 2.470 29 Q HA -0.169 4.170 4.340 -0.001 0.000 0.290 29 Q C -1.223 174.725 176.000 -0.086 0.000 1.353 29 Q CA 1.115 56.869 55.803 -0.081 0.000 0.787 29 Q CB -0.949 27.748 28.738 -0.070 0.000 1.158 29 Q HN 0.211 nan 8.270 nan 0.000 0.426 30 K N 0.167 120.530 120.400 -0.062 0.000 2.551 30 K HA 0.421 4.740 4.320 -0.001 0.000 0.269 30 K C -0.389 176.292 176.600 0.136 0.000 0.949 30 K CA -0.920 55.362 56.287 -0.008 0.000 0.849 30 K CB 1.055 33.419 32.500 -0.227 0.000 1.411 30 K HN 0.004 nan 8.250 nan 0.000 0.432 31 N N 0.670 119.494 118.700 0.207 0.000 2.530 31 N HA 0.176 4.915 4.740 -0.001 0.000 0.277 31 N C -0.904 174.853 175.510 0.412 0.000 1.168 31 N CA -0.080 53.092 53.050 0.203 0.000 0.979 31 N CB 0.296 38.943 38.487 0.268 0.000 1.141 31 N HN 0.302 nan 8.380 nan 0.000 0.459 32 Y N 1.693 122.025 120.300 0.053 0.000 2.958 32 Y HA 0.405 4.954 4.550 -0.001 0.000 0.336 32 Y C -0.548 175.341 175.900 -0.018 0.000 1.160 32 Y CA -0.835 57.355 58.100 0.151 0.000 1.292 32 Y CB -0.229 38.383 38.460 0.254 0.000 1.306 32 Y HN 0.350 nan 8.280 nan 0.000 0.547 33 L N 1.505 122.721 121.223 -0.012 0.000 2.362 33 L HA 0.771 5.110 4.340 -0.001 0.000 0.275 33 L C -0.363 176.377 176.870 -0.218 0.000 0.998 33 L CA 0.034 54.691 54.840 -0.306 0.000 0.820 33 L CB 1.868 43.457 42.059 -0.783 0.000 1.270 33 L HN 0.219 nan 8.230 nan 0.000 0.415 34 T N 2.792 117.167 114.554 -0.299 0.000 2.876 34 T HA 0.455 4.804 4.350 -0.001 0.000 0.289 34 T C -1.436 173.018 174.700 -0.410 0.000 1.014 34 T CA -0.160 61.771 62.100 -0.281 0.000 0.986 34 T CB 0.888 69.605 68.868 -0.251 0.000 1.021 34 T HN 0.472 nan 8.240 nan 0.000 0.458 35 W N 2.023 123.150 121.300 -0.288 0.000 2.520 35 W HA 0.650 5.310 4.660 -0.001 0.000 0.323 35 W C -1.019 175.299 176.519 -0.335 0.000 1.062 35 W CA -0.614 56.645 57.345 -0.143 0.000 1.215 35 W CB 1.041 30.493 29.460 -0.013 0.000 1.340 35 W HN 0.576 nan 8.180 nan 0.000 0.516 36 Y N 1.184 121.705 120.300 0.369 0.000 2.442 36 Y HA 0.311 4.860 4.550 -0.001 0.000 0.344 36 Y C -0.068 175.926 175.900 0.158 0.000 0.976 36 Y CA -1.461 56.774 58.100 0.225 0.000 1.040 36 Y CB 1.935 40.525 38.460 0.217 0.000 1.228 36 Y HN 0.376 nan 8.280 nan 0.000 0.451 37 Q N 2.908 122.756 119.800 0.081 0.000 2.256 37 Q HA 0.492 4.831 4.340 -0.001 0.000 0.257 37 Q C -1.336 174.621 176.000 -0.072 0.000 0.936 37 Q CA -0.809 54.829 55.803 -0.276 0.000 0.903 37 Q CB 1.899 30.396 28.738 -0.400 0.000 1.263 37 Q HN 0.740 nan 8.270 nan 0.000 0.440 38 Q N 3.271 123.025 119.800 -0.077 0.000 2.303 38 Q HA 0.347 4.686 4.340 -0.001 0.000 0.267 38 Q C -1.366 174.624 176.000 -0.017 0.000 1.011 38 Q CA -0.596 55.217 55.803 0.016 0.000 0.740 38 Q CB 1.419 30.231 28.738 0.122 0.000 1.250 38 Q HN 0.650 nan 8.270 nan 0.000 0.458 39 K N 3.371 123.765 120.400 -0.011 0.000 2.090 39 K HA 0.455 4.774 4.320 -0.001 0.000 0.250 39 K C -2.449 174.160 176.600 0.014 0.000 1.004 39 K CA -1.855 54.432 56.287 0.001 0.000 0.919 39 K CB 0.708 33.212 32.500 0.006 0.000 1.045 39 K HN 0.427 nan 8.250 nan 0.000 0.471 40 P HA 0.008 nan 4.420 nan 0.000 0.271 40 P C 0.221 177.531 177.300 0.016 0.000 1.216 40 P CA 0.498 63.612 63.100 0.023 0.000 0.771 40 P CB 0.531 32.247 31.700 0.026 0.000 0.864 41 G N 1.237 110.045 108.800 0.014 0.000 2.166 41 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 41 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 41 G C -0.027 174.875 174.900 0.003 0.000 0.986 41 G CA -0.165 44.940 45.100 0.008 0.000 0.683 41 G HN 0.589 nan 8.290 nan 0.000 0.527 42 Q N -0.286 119.516 119.800 0.004 0.000 2.306 42 Q HA 0.438 4.777 4.340 -0.001 0.000 0.265 42 Q C -2.485 173.512 176.000 -0.005 0.000 1.022 42 Q CA -2.005 53.799 55.803 0.001 0.000 0.853 42 Q CB 1.990 30.731 28.738 0.005 0.000 1.327 42 Q HN 0.093 nan 8.270 nan 0.000 0.449 43 P HA -0.027 nan 4.420 nan 0.000 0.267 43 P C -2.353 174.941 177.300 -0.009 0.000 1.195 43 P CA -0.467 62.618 63.100 -0.026 0.000 0.773 43 P CB -0.228 31.458 31.700 -0.023 0.000 0.837 44 P HA 0.113 nan 4.420 nan 0.000 0.271 44 P C -0.634 176.758 177.300 0.153 0.000 1.238 44 P CA 0.236 63.365 63.100 0.049 0.000 0.794 44 P CB 0.457 32.084 31.700 -0.122 0.000 0.959 45 K N 0.312 120.866 120.400 0.256 0.000 2.525 45 K HA 0.350 4.669 4.320 -0.001 0.000 0.254 45 K C -1.349 175.353 176.600 0.170 0.000 0.934 45 K CA -0.786 55.608 56.287 0.179 0.000 0.802 45 K CB 1.664 34.198 32.500 0.056 0.000 1.295 45 K HN 0.068 nan 8.250 nan 0.000 0.433 46 V N 5.467 125.422 119.914 0.069 0.000 2.655 46 V HA -0.015 4.104 4.120 -0.001 0.000 0.300 46 V C 0.812 176.843 176.094 -0.106 0.000 1.044 46 V CA -0.026 62.193 62.300 -0.136 0.000 1.095 46 V CB 0.992 32.748 31.823 -0.111 0.000 0.952 46 V HN 0.715 nan 8.190 nan 0.000 0.485 47 L N 5.136 126.284 121.223 -0.125 0.000 2.515 47 L HA 0.476 4.815 4.340 -0.001 0.000 0.202 47 L C 0.430 177.231 176.870 -0.115 0.000 1.056 47 L CA 1.125 55.867 54.840 -0.164 0.000 0.847 47 L CB -0.149 41.753 42.059 -0.262 0.000 1.131 47 L HN 0.411 nan 8.230 nan 0.000 0.484 48 I N 0.015 120.557 120.570 -0.048 0.000 2.499 48 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 48 I C -0.866 175.228 176.117 -0.039 0.000 1.048 48 I CA -0.817 60.444 61.300 -0.065 0.000 1.062 48 I CB 2.134 40.138 38.000 0.008 0.000 1.238 48 I HN 0.047 nan 8.210 nan 0.000 0.426 49 Y N 3.257 123.463 120.300 -0.157 0.000 2.654 49 Y HA 0.550 5.099 4.550 -0.001 0.000 0.327 49 Y C -0.458 175.374 175.900 -0.113 0.000 1.122 49 Y CA -1.799 56.144 58.100 -0.262 0.000 1.227 49 Y CB 0.319 38.448 38.460 -0.552 0.000 1.370 49 Y HN 0.503 nan 8.280 nan 0.000 0.528 50 W N 0.804 122.155 121.300 0.086 0.000 6.840 50 W HA -0.266 4.393 4.660 -0.001 0.000 0.413 50 W C 1.210 177.750 176.519 0.036 0.000 1.605 50 W CA 1.809 59.186 57.345 0.054 0.000 1.122 50 W CB -2.152 27.361 29.460 0.088 0.000 2.811 50 W HN 1.332 nan 8.180 nan 0.000 1.578 51 A N -1.869 121.072 122.820 0.201 0.000 4.021 51 A HA -0.418 3.901 4.320 -0.001 0.000 0.245 51 A C 1.750 179.471 177.584 0.229 0.000 0.552 51 A CA 3.926 56.092 52.037 0.215 0.000 1.122 51 A CB -1.828 17.354 19.000 0.304 0.000 1.249 51 A HN 1.402 nan 8.150 nan 0.000 0.655 52 S N -3.594 112.186 115.700 0.134 0.000 2.817 52 S HA 0.379 4.848 4.470 -0.001 0.000 0.262 52 S C 0.278 174.847 174.600 -0.051 0.000 1.051 52 S CA 0.768 59.006 58.200 0.064 0.000 1.185 52 S CB 0.158 63.414 63.200 0.094 0.000 1.152 52 S HN 0.736 nan 8.310 nan 0.000 0.653 53 T N 3.554 117.987 114.554 -0.202 0.000 2.743 53 T HA 0.381 4.730 4.350 -0.001 0.000 0.293 53 T C -0.256 174.135 174.700 -0.514 0.000 0.945 53 T CA -0.365 61.485 62.100 -0.416 0.000 1.030 53 T CB 1.042 69.512 68.868 -0.664 0.000 0.912 53 T HN 0.286 nan 8.240 nan 0.000 0.483 54 R N 2.891 123.226 120.500 -0.274 0.000 2.390 54 R HA 0.151 4.491 4.340 -0.001 0.000 0.291 54 R C 0.316 176.526 176.300 -0.151 0.000 1.070 54 R CA -0.532 55.465 56.100 -0.172 0.000 1.014 54 R CB 0.557 30.814 30.300 -0.072 0.000 1.007 54 R HN 0.555 nan 8.270 nan 0.000 0.466 55 E N 1.264 121.413 120.200 -0.084 0.000 2.409 55 E HA 0.022 4.371 4.350 -0.001 0.000 0.257 55 E C -0.505 176.099 176.600 0.007 0.000 1.150 55 E CA 0.203 56.617 56.400 0.024 0.000 0.942 55 E CB 0.902 30.611 29.700 0.016 0.000 0.979 55 E HN 0.653 nan 8.360 nan 0.000 0.447 56 S N -0.129 115.586 115.700 0.024 0.000 2.528 56 S HA 0.436 4.905 4.470 -0.001 0.000 0.277 56 S C 0.992 175.591 174.600 -0.000 0.000 1.297 56 S CA -0.090 58.117 58.200 0.012 0.000 1.052 56 S CB 1.050 64.258 63.200 0.014 0.000 0.917 56 S HN 0.744 nan 8.310 nan 0.000 0.492 57 G N 1.105 109.906 108.800 0.002 0.000 2.157 57 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.248 57 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.248 57 G C -0.086 174.810 174.900 -0.006 0.000 0.979 57 G CA -0.062 45.039 45.100 0.001 0.000 0.650 57 G HN 0.825 nan 8.290 nan 0.000 0.529 58 V N 1.787 121.691 119.914 -0.018 0.000 2.435 58 V HA 0.555 4.674 4.120 -0.001 0.000 0.290 58 V C -1.700 174.416 176.094 0.037 0.000 1.030 58 V CA -1.637 60.635 62.300 -0.046 0.000 0.881 58 V CB 1.863 33.608 31.823 -0.130 0.000 0.983 58 V HN 0.116 nan 8.190 nan 0.000 0.445 59 P HA 0.168 nan 4.420 nan 0.000 0.271 59 P C 0.348 177.781 177.300 0.222 0.000 1.218 59 P CA -0.205 63.017 63.100 0.204 0.000 0.780 59 P CB 0.583 32.454 31.700 0.285 0.000 0.901 60 D N 1.581 122.046 120.400 0.109 0.000 2.280 60 D HA -0.188 4.451 4.640 -0.001 0.000 0.206 60 D C 1.702 178.020 176.300 0.030 0.000 0.988 60 D CA 1.084 55.121 54.000 0.060 0.000 0.886 60 D CB -0.045 40.769 40.800 0.024 0.000 0.914 60 D HN 0.482 nan 8.370 nan 0.000 0.473 61 R N -0.732 119.762 120.500 -0.010 0.000 2.307 61 R HA -0.004 4.336 4.340 -0.001 0.000 0.199 61 R C 0.069 176.201 176.300 -0.280 0.000 1.000 61 R CA 0.157 56.154 56.100 -0.172 0.000 1.023 61 R CB -0.318 29.823 30.300 -0.265 0.000 0.908 61 R HN -0.007 nan 8.270 nan 0.000 0.473 62 F N 1.022 120.931 119.950 -0.068 0.000 2.408 62 F HA 0.389 4.916 4.527 -0.001 0.000 0.344 62 F C 0.276 176.009 175.800 -0.111 0.000 1.112 62 F CA -0.096 57.844 58.000 -0.100 0.000 1.096 62 F CB 2.154 41.115 39.000 -0.066 0.000 1.129 62 F HN -0.185 nan 8.300 nan 0.000 0.486 63 T N 1.657 116.215 114.554 0.006 0.000 2.900 63 T HA 0.729 5.079 4.350 -0.001 0.000 0.303 63 T C -0.674 173.961 174.700 -0.108 0.000 1.142 63 T CA -0.963 61.112 62.100 -0.042 0.000 1.007 63 T CB 1.926 70.763 68.868 -0.050 0.000 1.156 63 T HN 0.793 nan 8.240 nan 0.000 0.490 64 G N 0.887 109.646 108.800 -0.068 0.000 2.707 64 G HA2 0.600 4.559 3.960 -0.001 0.000 0.299 64 G HA3 0.600 4.559 3.960 -0.001 0.000 0.299 64 G C -0.972 173.972 174.900 0.073 0.000 1.442 64 G CA -0.262 44.805 45.100 -0.056 0.000 1.009 64 G HN 0.675 nan 8.290 nan 0.000 0.515 65 S N -0.323 115.448 115.700 0.120 0.000 2.751 65 S HA 0.970 5.439 4.470 -0.001 0.000 0.310 65 S C 0.356 175.104 174.600 0.246 0.000 1.128 65 S CA 0.569 58.855 58.200 0.143 0.000 0.931 65 S CB 1.509 64.750 63.200 0.068 0.000 1.177 65 S HN 2.343 nan 8.310 nan 0.000 0.530 66 G N 0.671 109.557 108.800 0.144 0.000 2.662 66 G HA2 0.203 4.162 3.960 -0.001 0.000 0.686 66 G HA3 0.203 4.162 3.960 -0.001 0.000 0.686 66 G C -0.599 174.324 174.900 0.038 0.000 1.271 66 G CA -0.077 45.039 45.100 0.027 0.000 0.816 66 G HN 1.005 nan 8.290 nan 0.000 0.608 67 S N -0.891 114.658 115.700 -0.251 0.000 2.588 67 S HA 0.896 5.365 4.470 -0.001 0.000 0.269 67 S C 1.141 175.523 174.600 -0.363 0.000 1.157 67 S CA 1.335 59.444 58.200 -0.153 0.000 0.824 67 S CB 1.072 64.268 63.200 -0.006 0.000 1.126 67 S HN 2.963 nan 8.310 nan 0.000 0.464 68 G N 2.077 110.788 108.800 -0.149 0.000 3.274 68 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.313 68 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.313 68 G C 0.835 175.631 174.900 -0.174 0.000 1.295 68 G CA 1.166 46.188 45.100 -0.129 0.000 1.004 68 G HN 1.173 nan 8.290 nan 0.000 0.614 69 T N 0.994 115.344 114.554 -0.339 0.000 2.959 69 T HA 0.304 4.653 4.350 -0.001 0.000 0.254 69 T C -0.170 174.264 174.700 -0.442 0.000 1.003 69 T CA 0.651 62.625 62.100 -0.209 0.000 0.950 69 T CB 0.397 69.225 68.868 -0.067 0.000 1.090 69 T HN 0.474 nan 8.240 nan 0.000 0.503 70 D N 1.283 121.279 120.400 -0.672 0.000 2.381 70 D HA 0.474 5.113 4.640 -0.001 0.000 0.235 70 D C -1.250 174.715 176.300 -0.558 0.000 1.068 70 D CA -0.172 53.581 54.000 -0.412 0.000 0.832 70 D CB 1.225 41.909 40.800 -0.194 0.000 1.101 70 D HN 0.161 nan 8.370 nan 0.000 0.515 71 F N 0.420 120.449 119.950 0.131 0.000 2.551 71 F HA 0.397 4.923 4.527 -0.001 0.000 0.316 71 F C 0.566 176.540 175.800 0.289 0.000 1.089 71 F CA -0.839 57.289 58.000 0.213 0.000 0.915 71 F CB 2.194 41.341 39.000 0.245 0.000 1.186 71 F HN -0.020 nan 8.300 nan 0.000 0.456 72 T N 0.903 115.708 114.554 0.418 0.000 2.879 72 T HA 0.632 4.981 4.350 -0.001 0.000 0.290 72 T C -1.198 173.501 174.700 -0.001 0.000 0.993 72 T CA -0.731 61.518 62.100 0.248 0.000 0.975 72 T CB 1.561 70.487 68.868 0.097 0.000 0.981 72 T HN 0.486 nan 8.240 nan 0.000 0.439 73 L N 2.935 123.907 121.223 -0.418 0.000 2.350 73 L HA 0.701 5.040 4.340 -0.001 0.000 0.275 73 L C -0.182 176.461 176.870 -0.379 0.000 1.099 73 L CA 0.512 54.887 54.840 -0.775 0.000 0.808 73 L CB 1.146 42.364 42.059 -1.400 0.000 1.149 73 L HN 0.965 nan 8.230 nan 0.000 0.442 74 T N 6.003 120.382 114.554 -0.290 0.000 2.876 74 T HA 0.640 4.989 4.350 -0.001 0.000 0.289 74 T C -0.499 174.043 174.700 -0.262 0.000 1.014 74 T CA -0.222 61.746 62.100 -0.220 0.000 0.986 74 T CB 1.193 69.973 68.868 -0.146 0.000 1.021 74 T HN 0.424 nan 8.240 nan 0.000 0.458 75 I N 2.218 122.611 120.570 -0.297 0.000 2.476 75 I HA 0.211 4.381 4.170 -0.001 0.000 0.281 75 I C 1.127 177.073 176.117 -0.284 0.000 1.040 75 I CA -0.557 60.497 61.300 -0.411 0.000 1.094 75 I CB 1.899 39.581 38.000 -0.532 0.000 1.219 75 I HN 0.603 nan 8.210 nan 0.000 0.450 76 S N 2.553 118.109 115.700 -0.241 0.000 2.365 76 S HA -0.155 4.315 4.470 -0.001 0.000 0.225 76 S C 0.990 175.503 174.600 -0.146 0.000 1.039 76 S CA 1.410 59.512 58.200 -0.163 0.000 1.033 76 S CB -0.033 63.087 63.200 -0.134 0.000 0.887 76 S HN 0.657 nan 8.310 nan 0.000 0.447 77 S N 0.943 116.541 115.700 -0.170 0.000 2.664 77 S HA 0.424 4.893 4.470 -0.001 0.000 0.262 77 S C -0.644 173.862 174.600 -0.156 0.000 1.229 77 S CA -0.632 57.492 58.200 -0.128 0.000 1.151 77 S CB 1.052 64.193 63.200 -0.098 0.000 1.054 77 S HN 0.233 nan 8.310 nan 0.000 0.483 78 V N 5.662 125.490 119.914 -0.143 0.000 2.637 78 V HA 0.465 4.584 4.120 -0.001 0.000 0.296 78 V C -0.329 175.719 176.094 -0.077 0.000 1.046 78 V CA 0.576 62.795 62.300 -0.136 0.000 1.066 78 V CB 1.160 32.918 31.823 -0.107 0.000 0.968 78 V HN 0.854 nan 8.190 nan 0.000 0.483 79 Q N 4.393 124.162 119.800 -0.053 0.000 2.385 79 Q HA 0.599 4.938 4.340 -0.001 0.000 0.262 79 Q C 0.793 176.805 176.000 0.019 0.000 1.050 79 Q CA -0.086 55.709 55.803 -0.013 0.000 0.903 79 Q CB 1.844 30.581 28.738 -0.001 0.000 1.325 79 Q HN 0.839 nan 8.270 nan 0.000 0.485 80 A N 0.023 122.859 122.820 0.026 0.000 2.208 80 A HA -0.036 4.283 4.320 -0.001 0.000 0.209 80 A C 1.451 179.072 177.584 0.061 0.000 1.161 80 A CA 0.759 52.819 52.037 0.038 0.000 0.782 80 A CB -0.108 18.904 19.000 0.019 0.000 0.816 80 A HN 0.728 nan 8.150 nan 0.000 0.477 81 E N 0.703 120.948 120.200 0.074 0.000 2.072 81 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 81 E C 0.544 177.232 176.600 0.146 0.000 0.985 81 E CA 1.189 57.647 56.400 0.096 0.000 0.801 81 E CB -0.186 29.580 29.700 0.110 0.000 0.750 81 E HN 0.438 nan 8.360 nan 0.000 0.452 82 D N 0.362 120.875 120.400 0.188 0.000 2.407 82 D HA -0.046 4.594 4.640 -0.001 0.000 0.234 82 D C -0.422 176.059 176.300 0.302 0.000 1.029 82 D CA 0.515 54.696 54.000 0.302 0.000 0.937 82 D CB -0.141 40.782 40.800 0.203 0.000 0.882 82 D HN 0.036 nan 8.370 nan 0.000 0.531 83 L N 0.279 121.616 121.223 0.191 0.000 2.265 83 L HA 0.526 4.865 4.340 -0.001 0.000 0.288 83 L C 0.186 177.146 176.870 0.149 0.000 1.058 83 L CA -0.069 54.876 54.840 0.174 0.000 0.809 83 L CB 1.026 43.148 42.059 0.106 0.000 1.179 83 L HN 0.003 nan 8.230 nan 0.000 0.429 84 A N 3.011 125.937 122.820 0.177 0.000 2.410 84 A HA 0.679 4.998 4.320 -0.001 0.000 0.300 84 A C -1.723 175.885 177.584 0.041 0.000 1.077 84 A CA -0.641 51.414 52.037 0.031 0.000 0.610 84 A CB 0.520 19.440 19.000 -0.134 0.000 1.371 84 A HN 0.157 nan 8.150 nan 0.000 0.510 85 V N 0.494 120.360 119.914 -0.081 0.000 2.472 85 V HA 0.503 4.623 4.120 -0.001 0.000 0.290 85 V C -1.244 174.694 176.094 -0.260 0.000 1.037 85 V CA -0.163 62.072 62.300 -0.108 0.000 0.908 85 V CB 0.954 32.635 31.823 -0.236 0.000 0.985 85 V HN 0.651 nan 8.190 nan 0.000 0.454 86 Y N 4.186 124.460 120.300 -0.043 0.000 2.356 86 Y HA 0.600 5.150 4.550 -0.001 0.000 0.334 86 Y C -0.367 175.638 175.900 0.175 0.000 0.958 86 Y CA -0.521 57.680 58.100 0.168 0.000 1.196 86 Y CB 1.039 39.643 38.460 0.239 0.000 1.137 86 Y HN 0.535 nan 8.280 nan 0.000 0.485 87 Y N 1.763 122.314 120.300 0.418 0.000 2.446 87 Y HA 0.578 5.127 4.550 -0.001 0.000 0.338 87 Y C 0.468 176.497 175.900 0.215 0.000 1.055 87 Y CA -1.401 56.896 58.100 0.328 0.000 1.101 87 Y CB 1.138 39.791 38.460 0.321 0.000 1.221 87 Y HN 0.657 nan 8.280 nan 0.000 0.460 88 c N 1.011 119.658 118.600 0.078 0.000 2.345 88 c HA 0.829 5.398 4.570 -0.001 0.000 0.370 88 c C -0.642 173.322 174.090 -0.209 0.000 1.209 88 c CA -0.653 55.401 56.329 -0.458 0.000 2.133 88 c CB 1.464 43.418 42.510 -0.927 0.000 2.293 88 c HN 0.874 nan 8.230 nan 0.000 0.544 89 Q N 1.380 120.972 119.800 -0.346 0.000 2.353 89 Q HA 0.260 4.600 4.340 -0.001 0.000 0.275 89 Q C -1.675 174.122 176.000 -0.339 0.000 1.029 89 Q CA -0.280 55.263 55.803 -0.435 0.000 0.848 89 Q CB 1.808 30.189 28.738 -0.594 0.000 1.390 89 Q HN 0.907 nan 8.270 nan 0.000 0.401 90 N N 2.416 120.939 118.700 -0.295 0.000 2.400 90 N HA 0.013 4.752 4.740 -0.001 0.000 0.267 90 N C -0.473 174.977 175.510 -0.099 0.000 1.208 90 N CA 0.479 53.446 53.050 -0.138 0.000 0.951 90 N CB 0.568 39.009 38.487 -0.077 0.000 1.227 90 N HN 0.589 nan 8.380 nan 0.000 0.488 91 D N 2.285 122.689 120.400 0.006 0.000 2.424 91 D HA 0.014 4.653 4.640 -0.001 0.000 0.220 91 D C 0.569 177.022 176.300 0.254 0.000 1.150 91 D CA -0.075 53.971 54.000 0.075 0.000 0.831 91 D CB -0.039 40.792 40.800 0.051 0.000 0.981 91 D HN 0.578 nan 8.370 nan 0.000 0.500 92 Y N 0.378 120.739 120.300 0.101 0.000 2.262 92 Y HA 0.319 4.868 4.550 -0.001 0.000 0.295 92 Y C -0.052 175.859 175.900 0.017 0.000 1.121 92 Y CA 0.510 58.655 58.100 0.075 0.000 1.144 92 Y CB 0.368 38.829 38.460 0.003 0.000 1.043 92 Y HN -0.168 nan 8.280 nan 0.000 0.528 93 S N 0.699 116.224 115.700 -0.291 0.000 2.546 93 S HA 0.334 4.803 4.470 -0.001 0.000 0.274 93 S C -1.335 173.190 174.600 -0.125 0.000 1.121 93 S CA -1.074 56.933 58.200 -0.320 0.000 0.887 93 S CB 1.603 64.634 63.200 -0.281 0.000 1.094 93 S HN 0.161 nan 8.310 nan 0.000 0.474 94 N N 2.157 120.797 118.700 -0.100 0.000 2.444 94 N HA 0.400 5.140 4.740 -0.001 0.000 0.255 94 N C -2.415 173.077 175.510 -0.030 0.000 1.255 94 N CA -1.242 51.778 53.050 -0.049 0.000 0.933 94 N CB -0.468 37.995 38.487 -0.040 0.000 1.143 94 N HN 0.355 nan 8.380 nan 0.000 0.453 95 P HA 0.007 nan 4.420 nan 0.000 0.267 95 P C -0.259 177.040 177.300 -0.002 0.000 1.195 95 P CA 0.167 63.268 63.100 0.001 0.000 0.773 95 P CB 0.527 32.236 31.700 0.015 0.000 0.837 96 L N 1.888 123.115 121.223 0.006 0.000 2.319 96 L HA 0.318 4.658 4.340 -0.001 0.000 0.280 96 L C 0.787 177.660 176.870 0.004 0.000 1.099 96 L CA -0.068 54.761 54.840 -0.017 0.000 0.828 96 L CB 0.540 42.595 42.059 -0.007 0.000 1.150 96 L HN 0.511 nan 8.230 nan 0.000 0.442 97 T N -0.501 114.006 114.554 -0.078 0.000 2.887 97 T HA 0.655 5.005 4.350 -0.001 0.000 0.288 97 T C -0.642 173.960 174.700 -0.164 0.000 1.021 97 T CA -0.661 61.431 62.100 -0.012 0.000 1.000 97 T CB 1.606 70.485 68.868 0.018 0.000 1.034 97 T HN 0.100 nan 8.240 nan 0.000 0.467 98 F N 0.572 120.497 119.950 -0.042 0.000 2.492 98 F HA 0.688 5.214 4.527 -0.001 0.000 0.327 98 F C 1.230 177.044 175.800 0.023 0.000 1.079 98 F CA -0.558 57.415 58.000 -0.045 0.000 0.967 98 F CB 1.620 40.529 39.000 -0.152 0.000 1.169 98 F HN 1.013 nan 8.300 nan 0.000 0.472 99 G N 0.229 109.168 108.800 0.233 0.000 2.651 99 G HA2 0.380 4.339 3.960 -0.001 0.000 0.260 99 G HA3 0.380 4.339 3.960 -0.001 0.000 0.260 99 G C 0.884 175.995 174.900 0.352 0.000 1.216 99 G CA -0.230 45.002 45.100 0.221 0.000 0.913 99 G HN 0.936 nan 8.290 nan 0.000 0.535 100 G N -1.447 107.507 108.800 0.258 0.000 3.042 100 G HA2 0.512 4.471 3.960 -0.001 0.000 0.212 100 G HA3 0.512 4.471 3.960 -0.001 0.000 0.212 100 G C 0.910 175.919 174.900 0.182 0.000 1.166 100 G CA 0.827 46.072 45.100 0.242 0.000 0.767 100 G HN 1.919 nan 8.290 nan 0.000 0.546 101 G N -1.077 107.771 108.800 0.081 0.000 2.777 101 G HA2 0.076 4.035 3.960 -0.001 0.000 0.686 101 G HA3 0.076 4.035 3.960 -0.001 0.000 0.686 101 G C -0.498 174.380 174.900 -0.036 0.000 1.177 101 G CA -0.367 44.575 45.100 -0.263 0.000 0.775 101 G HN 0.566 nan 8.290 nan 0.000 0.613 102 T N 2.426 116.995 114.554 0.025 0.000 2.807 102 T HA 0.595 4.945 4.350 -0.001 0.000 0.279 102 T C 0.171 174.934 174.700 0.104 0.000 0.993 102 T CA -0.566 61.590 62.100 0.093 0.000 0.970 102 T CB 1.780 70.739 68.868 0.152 0.000 0.950 102 T HN 0.708 nan 8.240 nan 0.000 0.441 103 K N 3.852 124.300 120.400 0.080 0.000 2.235 103 K HA 0.509 4.828 4.320 -0.001 0.000 0.266 103 K C -0.824 175.849 176.600 0.122 0.000 0.980 103 K CA -0.731 55.616 56.287 0.100 0.000 0.849 103 K CB 0.793 33.327 32.500 0.057 0.000 1.098 103 K HN 0.529 nan 8.250 nan 0.000 0.445 104 L N 4.461 125.784 121.223 0.166 0.000 2.281 104 L HA 0.305 4.644 4.340 -0.001 0.000 0.285 104 L C 0.164 177.111 176.870 0.128 0.000 1.074 104 L CA -0.282 54.638 54.840 0.133 0.000 0.817 104 L CB 0.954 43.104 42.059 0.152 0.000 1.168 104 L HN 0.597 nan 8.230 nan 0.000 0.434 105 E N 2.971 123.247 120.200 0.126 0.000 2.256 105 E HA 0.398 4.747 4.350 -0.001 0.000 0.267 105 E C -1.162 175.523 176.600 0.142 0.000 0.892 105 E CA -1.105 55.389 56.400 0.156 0.000 0.775 105 E CB 3.320 33.154 29.700 0.223 0.000 1.207 105 E HN 0.245 nan 8.360 nan 0.000 0.420 106 L N 2.250 123.549 121.223 0.126 0.000 2.305 106 L HA 0.222 4.561 4.340 -0.001 0.000 0.281 106 L C 0.192 177.126 176.870 0.107 0.000 1.085 106 L CA 0.084 54.973 54.840 0.082 0.000 0.813 106 L CB 0.683 42.759 42.059 0.029 0.000 1.157 106 L HN 0.378 nan 8.230 nan 0.000 0.436 107 K N 5.048 125.490 120.400 0.070 0.000 2.237 107 K HA 0.388 4.707 4.320 -0.001 0.000 0.270 107 K C -0.359 176.138 176.600 -0.171 0.000 1.015 107 K CA -0.327 55.991 56.287 0.051 0.000 0.949 107 K CB 0.585 33.122 32.500 0.061 0.000 0.976 107 K HN 0.691 nan 8.250 nan 0.000 0.472 108 R N 1.368 121.585 120.500 -0.472 0.000 2.810 108 R HA 0.498 4.837 4.340 -0.001 0.000 0.266 108 R C -1.587 174.410 176.300 -0.504 0.000 1.061 108 R CA -0.679 55.049 56.100 -0.620 0.000 0.943 108 R CB 1.519 31.215 30.300 -1.007 0.000 1.237 108 R HN 0.722 nan 8.270 nan 0.000 0.459 109 A N 1.027 123.673 122.820 -0.290 0.000 2.286 109 A HA 0.374 4.693 4.320 -0.001 0.000 0.286 109 A C -0.856 176.744 177.584 0.026 0.000 1.097 109 A CA -0.439 51.547 52.037 -0.086 0.000 0.821 109 A CB 0.352 19.329 19.000 -0.038 0.000 1.076 109 A HN 0.655 nan 8.150 nan 0.000 0.490 110 D N 0.234 120.746 120.400 0.187 0.000 2.423 110 D HA 0.455 5.094 4.640 -0.001 0.000 0.238 110 D C 0.070 176.514 176.300 0.241 0.000 1.142 110 D CA 1.466 55.664 54.000 0.331 0.000 0.884 110 D CB 0.784 41.749 40.800 0.275 0.000 1.199 110 D HN 0.777 nan 8.370 nan 0.000 0.438 111 A N 0.609 123.612 122.820 0.306 0.000 2.459 111 A HA 0.729 5.048 4.320 -0.001 0.000 0.296 111 A C -1.010 176.677 177.584 0.172 0.000 1.039 111 A CA -0.646 51.512 52.037 0.201 0.000 0.698 111 A CB 1.547 20.656 19.000 0.182 0.000 1.261 111 A HN 0.558 nan 8.150 nan 0.000 0.405 112 A N 3.188 126.059 122.820 0.084 0.000 2.320 112 A HA 0.946 5.265 4.320 -0.001 0.000 0.334 112 A C -2.631 174.953 177.584 -0.000 0.000 1.147 112 A CA -1.864 50.148 52.037 -0.042 0.000 0.820 112 A CB 0.525 19.537 19.000 0.021 0.000 1.218 112 A HN 0.617 nan 8.150 nan 0.000 0.482 113 P HA 0.169 nan 4.420 nan 0.000 0.271 113 P C -0.423 176.918 177.300 0.069 0.000 1.218 113 P CA 0.161 63.314 63.100 0.088 0.000 0.780 113 P CB 0.562 32.270 31.700 0.013 0.000 0.901 114 T N 2.350 116.966 114.554 0.104 0.000 2.739 114 T HA 0.236 4.586 4.350 -0.001 0.000 0.298 114 T C 0.359 175.118 174.700 0.099 0.000 0.929 114 T CA -0.198 61.950 62.100 0.079 0.000 1.014 114 T CB -0.076 68.837 68.868 0.075 0.000 0.914 114 T HN 0.090 nan 8.240 nan 0.000 0.509 115 V N 3.918 123.873 119.914 0.068 0.000 2.567 115 V HA 0.530 4.649 4.120 -0.001 0.000 0.289 115 V C 0.180 176.333 176.094 0.099 0.000 1.049 115 V CA -0.632 61.715 62.300 0.078 0.000 0.969 115 V CB 1.683 33.513 31.823 0.013 0.000 0.995 115 V HN 0.954 nan 8.190 nan 0.000 0.471 116 S N 4.971 120.771 115.700 0.168 0.000 2.775 116 S HA 0.543 5.012 4.470 -0.001 0.000 0.277 116 S C -0.616 174.100 174.600 0.194 0.000 1.156 116 S CA -0.351 57.950 58.200 0.169 0.000 1.081 116 S CB 1.320 64.704 63.200 0.307 0.000 1.054 116 S HN 0.662 nan 8.310 nan 0.000 0.482 117 I N 2.855 123.460 120.570 0.059 0.000 2.577 117 I HA 0.680 4.849 4.170 -0.001 0.000 0.300 117 I C -1.586 174.521 176.117 -0.017 0.000 0.990 117 I CA -0.807 60.595 61.300 0.171 0.000 1.283 117 I CB 0.693 38.837 38.000 0.241 0.000 1.411 117 I HN 0.540 nan 8.210 nan 0.000 0.515 118 F N 5.427 125.437 119.950 0.100 0.000 2.569 118 F HA 0.530 5.057 4.527 -0.001 0.000 0.312 118 F C -2.321 173.362 175.800 -0.195 0.000 1.109 118 F CA -1.959 56.005 58.000 -0.059 0.000 0.919 118 F CB 1.458 40.447 39.000 -0.019 0.000 1.211 118 F HN 0.273 nan 8.300 nan 0.000 0.446 119 P HA 0.216 nan 4.420 nan 0.000 0.274 119 P C -2.624 174.571 177.300 -0.176 0.000 1.260 119 P CA -1.130 61.667 63.100 -0.505 0.000 0.793 119 P CB 0.098 31.359 31.700 -0.732 0.000 1.048 120 P HA -0.002 nan 4.420 nan 0.000 0.261 120 P C -0.220 176.977 177.300 -0.172 0.000 1.183 120 P CA 0.491 63.425 63.100 -0.277 0.000 0.761 120 P CB -0.084 31.289 31.700 -0.544 0.000 0.785 121 S N 1.451 117.076 115.700 -0.125 0.000 2.573 121 S HA -0.005 4.464 4.470 -0.001 0.000 0.277 121 S C 1.640 176.193 174.600 -0.079 0.000 1.346 121 S CA -0.070 58.083 58.200 -0.079 0.000 1.034 121 S CB 0.696 63.856 63.200 -0.066 0.000 0.879 121 S HN 0.455 nan 8.310 nan 0.000 0.528 122 S N 1.312 116.983 115.700 -0.049 0.000 2.359 122 S HA -0.193 4.276 4.470 -0.001 0.000 0.224 122 S C 1.765 176.340 174.600 -0.041 0.000 1.035 122 S CA 1.588 59.765 58.200 -0.037 0.000 1.018 122 S CB -0.834 62.355 63.200 -0.018 0.000 0.876 122 S HN 0.778 nan 8.310 nan 0.000 0.448 123 E N 0.703 120.880 120.200 -0.038 0.000 2.113 123 E HA -0.336 4.013 4.350 -0.001 0.000 0.210 123 E C 2.249 178.822 176.600 -0.044 0.000 1.040 123 E CA 1.873 58.252 56.400 -0.036 0.000 0.847 123 E CB -0.579 29.100 29.700 -0.035 0.000 0.755 123 E HN 0.717 nan 8.360 nan 0.000 0.459 124 Q N 0.596 120.359 119.800 -0.063 0.000 2.030 124 Q HA -0.146 4.193 4.340 -0.001 0.000 0.204 124 Q C 2.484 178.439 176.000 -0.074 0.000 0.986 124 Q CA 1.173 56.930 55.803 -0.077 0.000 0.843 124 Q CB -0.117 28.555 28.738 -0.109 0.000 0.904 124 Q HN 0.274 nan 8.270 nan 0.000 0.420 125 L N -0.024 121.149 121.223 -0.084 0.000 2.261 125 L HA -0.190 4.150 4.340 -0.001 0.000 0.216 125 L C 2.172 179.024 176.870 -0.030 0.000 1.114 125 L CA 1.260 56.061 54.840 -0.066 0.000 0.777 125 L CB -0.342 41.678 42.059 -0.064 0.000 0.910 125 L HN 0.342 nan 8.230 nan 0.000 0.440 126 T N -1.874 112.663 114.554 -0.027 0.000 2.978 126 T HA -0.061 4.288 4.350 -0.001 0.000 0.262 126 T C 2.025 176.715 174.700 -0.017 0.000 1.063 126 T CA 1.143 63.234 62.100 -0.016 0.000 1.140 126 T CB 0.109 68.968 68.868 -0.014 0.000 0.886 126 T HN 0.275 nan 8.240 nan 0.000 0.470 127 S N 0.309 115.994 115.700 -0.026 0.000 2.453 127 S HA 0.264 4.733 4.470 -0.001 0.000 0.231 127 S C 1.920 176.507 174.600 -0.023 0.000 1.005 127 S CA 0.814 58.999 58.200 -0.024 0.000 0.949 127 S CB -0.037 63.145 63.200 -0.031 0.000 0.774 127 S HN 0.728 nan 8.310 nan 0.000 0.510 128 G N 0.211 108.996 108.800 -0.026 0.000 2.227 128 G HA2 0.017 3.976 3.960 -0.001 0.000 0.168 128 G HA3 0.017 3.976 3.960 -0.001 0.000 0.168 128 G C 0.117 175.001 174.900 -0.027 0.000 1.006 128 G CA -0.396 44.693 45.100 -0.018 0.000 0.684 128 G HN 0.824 nan 8.290 nan 0.000 0.489 129 G N -0.794 107.975 108.800 -0.052 0.000 2.568 129 G HA2 0.858 4.817 3.960 -0.001 0.000 0.313 129 G HA3 0.858 4.817 3.960 -0.001 0.000 0.313 129 G C -0.474 174.350 174.900 -0.126 0.000 1.227 129 G CA -0.169 44.888 45.100 -0.071 0.000 0.979 129 G HN 1.601 nan 8.290 nan 0.000 0.486 130 A N 0.484 123.200 122.820 -0.172 0.000 2.768 130 A HA 0.659 4.978 4.320 -0.001 0.000 0.299 130 A C -0.189 177.213 177.584 -0.304 0.000 1.171 130 A CA -0.437 51.403 52.037 -0.328 0.000 0.759 130 A CB 0.654 19.351 19.000 -0.506 0.000 1.267 130 A HN 0.717 nan 8.150 nan 0.000 0.421 131 S N 0.657 116.203 115.700 -0.256 0.000 2.525 131 S HA 0.557 5.026 4.470 -0.001 0.000 0.278 131 S C 0.111 174.568 174.600 -0.239 0.000 1.234 131 S CA -0.497 57.561 58.200 -0.236 0.000 1.058 131 S CB 1.565 64.652 63.200 -0.189 0.000 0.983 131 S HN 0.565 nan 8.310 nan 0.000 0.495 132 V N 3.738 123.508 119.914 -0.240 0.000 2.435 132 V HA 0.450 4.569 4.120 -0.001 0.000 0.290 132 V C -0.146 175.942 176.094 -0.010 0.000 1.030 132 V CA -0.553 61.709 62.300 -0.063 0.000 0.881 132 V CB 1.683 33.524 31.823 0.031 0.000 0.983 132 V HN 0.693 nan 8.190 nan 0.000 0.445 133 V N 3.538 123.532 119.914 0.132 0.000 2.667 133 V HA 0.506 4.625 4.120 -0.001 0.000 0.308 133 V C -0.365 175.859 176.094 0.218 0.000 1.048 133 V CA -0.483 61.835 62.300 0.031 0.000 0.928 133 V CB 1.912 33.526 31.823 -0.347 0.000 1.004 133 V HN 0.967 nan 8.190 nan 0.000 0.444 134 c N 4.929 123.605 118.600 0.126 0.000 2.446 134 c HA 0.692 5.262 4.570 -0.001 0.000 0.329 134 c C -0.852 173.241 174.090 0.004 0.000 1.166 134 c CA -0.738 55.666 56.329 0.126 0.000 1.341 134 c CB 0.225 42.757 42.510 0.037 0.000 1.970 134 c HN 0.694 nan 8.230 nan 0.000 0.452 135 F N 5.302 125.375 119.950 0.205 0.000 2.421 135 F HA 0.695 5.221 4.527 -0.001 0.000 0.337 135 F C 0.011 175.889 175.800 0.130 0.000 1.105 135 F CA -0.830 57.257 58.000 0.144 0.000 1.049 135 F CB 1.395 40.490 39.000 0.158 0.000 1.139 135 F HN 0.249 nan 8.300 nan 0.000 0.479 136 L N 4.368 125.786 121.223 0.325 0.000 2.470 136 L HA 0.352 4.691 4.340 -0.001 0.000 0.253 136 L C -0.469 176.643 176.870 0.404 0.000 1.163 136 L CA -0.397 54.601 54.840 0.264 0.000 0.932 136 L CB 0.135 42.281 42.059 0.145 0.000 1.213 136 L HN 0.419 nan 8.230 nan 0.000 0.485 137 N N 1.853 120.727 118.700 0.290 0.000 2.515 137 N HA 0.275 5.014 4.740 -0.001 0.000 0.279 137 N C 0.308 175.941 175.510 0.205 0.000 1.164 137 N CA -0.254 52.921 53.050 0.208 0.000 0.982 137 N CB 0.762 39.310 38.487 0.101 0.000 1.170 137 N HN 0.363 nan 8.380 nan 0.000 0.474 138 N N 0.216 118.951 118.700 0.059 0.000 2.725 138 N HA -0.204 4.535 4.740 -0.001 0.000 0.251 138 N C -0.743 174.810 175.510 0.072 0.000 1.031 138 N CA 0.733 53.786 53.050 0.005 0.000 0.720 138 N CB -1.426 37.077 38.487 0.027 0.000 0.930 138 N HN 0.429 nan 8.380 nan 0.000 0.543 139 F N -0.979 119.027 119.950 0.093 0.000 2.461 139 F HA 0.798 5.324 4.527 -0.001 0.000 0.332 139 F C -0.022 175.944 175.800 0.277 0.000 1.073 139 F CA -1.303 56.732 58.000 0.059 0.000 1.017 139 F CB 0.769 39.656 39.000 -0.187 0.000 1.301 139 F HN 0.018 nan 8.300 nan 0.000 0.492 140 Y N 1.416 121.964 120.300 0.414 0.000 2.480 140 Y HA 0.447 4.996 4.550 -0.001 0.000 0.329 140 Y C -3.012 173.221 175.900 0.555 0.000 1.127 140 Y CA -2.297 56.072 58.100 0.447 0.000 1.037 140 Y CB 2.118 40.721 38.460 0.239 0.000 1.320 140 Y HN 0.503 nan 8.280 nan 0.000 0.446 141 P HA 0.135 nan 4.420 nan 0.000 0.297 141 P C -0.440 176.833 177.300 -0.046 0.000 1.303 141 P CA -0.099 62.611 63.100 -0.650 0.000 0.753 141 P CB 1.037 32.460 31.700 -0.460 0.000 1.281 142 K N -1.012 119.184 120.400 -0.340 0.000 2.432 142 K HA 0.048 4.368 4.320 -0.001 0.000 0.196 142 K C -0.218 176.389 176.600 0.012 0.000 1.038 142 K CA 0.606 56.691 56.287 -0.337 0.000 0.986 142 K CB -0.307 31.642 32.500 -0.919 0.000 0.782 142 K HN 0.259 nan 8.250 nan 0.000 0.485 143 D N 2.116 122.481 120.400 -0.057 0.000 2.316 143 D HA 0.229 4.869 4.640 -0.001 0.000 0.245 143 D C -0.513 175.742 176.300 -0.074 0.000 1.171 143 D CA -0.017 53.935 54.000 -0.080 0.000 0.856 143 D CB 1.445 42.163 40.800 -0.136 0.000 1.090 143 D HN 0.214 nan 8.370 nan 0.000 0.476 144 I N 1.573 122.130 120.570 -0.020 0.000 2.894 144 I HA 0.245 4.414 4.170 -0.001 0.000 0.302 144 I C -1.279 174.829 176.117 -0.014 0.000 1.188 144 I CA -0.768 60.502 61.300 -0.051 0.000 1.014 144 I CB 2.424 40.253 38.000 -0.284 0.000 1.242 144 I HN 0.098 nan 8.210 nan 0.000 0.430 145 N N 3.227 121.911 118.700 -0.028 0.000 2.459 145 N HA 0.754 5.493 4.740 -0.001 0.000 0.288 145 N C -1.472 174.024 175.510 -0.023 0.000 1.186 145 N CA -0.435 52.614 53.050 -0.001 0.000 0.917 145 N CB 2.272 40.753 38.487 -0.011 0.000 1.219 145 N HN 0.227 nan 8.380 nan 0.000 0.525 146 V N 0.226 120.138 119.914 -0.004 0.000 3.102 146 V HA 0.597 4.717 4.120 -0.001 0.000 0.312 146 V C -0.915 175.147 176.094 -0.053 0.000 1.135 146 V CA -0.732 61.529 62.300 -0.065 0.000 1.022 146 V CB 2.222 34.021 31.823 -0.041 0.000 1.056 146 V HN 0.637 nan 8.190 nan 0.000 0.436 147 K N 1.535 121.844 120.400 -0.152 0.000 2.587 147 K HA 0.324 4.643 4.320 -0.001 0.000 0.256 147 K C -2.210 174.305 176.600 -0.143 0.000 0.974 147 K CA -0.482 55.771 56.287 -0.057 0.000 0.855 147 K CB 1.171 33.649 32.500 -0.037 0.000 1.292 147 K HN 0.570 nan 8.250 nan 0.000 0.444 148 W N 3.898 125.198 121.300 0.000 0.000 2.316 148 W HA 0.419 5.078 4.660 -0.001 0.000 0.321 148 W C 0.045 176.546 176.519 -0.030 0.000 1.203 148 W CA -0.332 57.013 57.345 -0.000 0.000 1.214 148 W CB 1.055 30.526 29.460 0.019 0.000 1.169 148 W HN 0.124 nan 8.180 nan 0.000 0.561 149 K N 4.325 124.817 120.400 0.153 0.000 2.378 149 K HA 0.561 4.880 4.320 -0.001 0.000 0.252 149 K C -0.979 175.593 176.600 -0.047 0.000 0.931 149 K CA -0.833 55.468 56.287 0.024 0.000 0.794 149 K CB 2.227 34.702 32.500 -0.042 0.000 1.181 149 K HN 0.442 nan 8.250 nan 0.000 0.425 150 I N 1.791 122.270 120.570 -0.152 0.000 2.433 150 I HA 0.109 4.278 4.170 -0.001 0.000 0.292 150 I C -0.397 175.536 176.117 -0.307 0.000 1.001 150 I CA -0.689 60.379 61.300 -0.387 0.000 1.119 150 I CB 1.521 39.224 38.000 -0.494 0.000 1.289 150 I HN 0.563 nan 8.210 nan 0.000 0.438 151 D N 5.353 125.559 120.400 -0.324 0.000 2.692 151 D HA -0.202 4.437 4.640 -0.001 0.000 0.233 151 D C 1.261 177.490 176.300 -0.119 0.000 1.172 151 D CA 1.685 55.576 54.000 -0.182 0.000 0.636 151 D CB -0.820 39.927 40.800 -0.089 0.000 1.028 151 D HN 1.150 nan 8.370 nan 0.000 0.419 152 G N -1.061 107.663 108.800 -0.127 0.000 2.220 152 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.269 152 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.269 152 G C 0.468 175.329 174.900 -0.064 0.000 0.977 152 G CA 0.825 45.874 45.100 -0.084 0.000 0.634 152 G HN 0.800 nan 8.290 nan 0.000 0.539 153 S N 0.037 115.696 115.700 -0.069 0.000 2.585 153 S HA 0.511 4.980 4.470 -0.001 0.000 0.277 153 S C 0.377 174.956 174.600 -0.035 0.000 1.241 153 S CA -0.049 58.124 58.200 -0.045 0.000 1.041 153 S CB 1.254 64.431 63.200 -0.039 0.000 0.987 153 S HN 0.470 nan 8.310 nan 0.000 0.512 154 E N 1.251 121.445 120.200 -0.009 0.000 2.418 154 E HA 0.166 4.515 4.350 -0.001 0.000 0.261 154 E C -0.328 176.289 176.600 0.029 0.000 1.070 154 E CA -0.091 56.322 56.400 0.021 0.000 0.931 154 E CB 0.475 30.189 29.700 0.023 0.000 0.954 154 E HN 0.427 nan 8.360 nan 0.000 0.439 155 R N 1.795 122.338 120.500 0.072 0.000 2.502 155 R HA 0.085 4.425 4.340 -0.001 0.000 0.298 155 R C -0.108 176.242 176.300 0.084 0.000 1.018 155 R CA -0.131 56.004 56.100 0.057 0.000 0.899 155 R CB 0.765 31.093 30.300 0.048 0.000 1.181 155 R HN 0.635 nan 8.270 nan 0.000 0.444 156 Q N 1.338 121.168 119.800 0.051 0.000 2.378 156 Q HA 0.256 4.595 4.340 -0.001 0.000 0.229 156 Q C -0.397 175.620 176.000 0.029 0.000 0.882 156 Q CA -0.134 55.702 55.803 0.055 0.000 0.936 156 Q CB 0.381 29.148 28.738 0.049 0.000 1.092 156 Q HN 0.351 nan 8.270 nan 0.000 0.535 157 N N 0.437 119.142 118.700 0.008 0.000 2.455 157 N HA 0.413 5.152 4.740 -0.001 0.000 0.280 157 N C 0.146 175.633 175.510 -0.038 0.000 1.055 157 N CA 1.064 54.110 53.050 -0.006 0.000 0.961 157 N CB 1.486 39.972 38.487 -0.001 0.000 1.121 157 N HN 0.394 nan 8.380 nan 0.000 0.476 158 G N 0.223 108.994 108.800 -0.049 0.000 2.201 158 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.212 158 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.212 158 G C -0.095 174.720 174.900 -0.141 0.000 0.994 158 G CA 0.109 45.154 45.100 -0.091 0.000 0.644 158 G HN 0.732 nan 8.290 nan 0.000 0.508 159 V N -0.477 119.366 119.914 -0.117 0.000 2.498 159 V HA 0.850 4.969 4.120 -0.001 0.000 0.279 159 V C 0.386 176.453 176.094 -0.045 0.000 1.048 159 V CA -0.962 61.264 62.300 -0.124 0.000 0.967 159 V CB 1.770 33.570 31.823 -0.039 0.000 0.988 159 V HN 0.644 nan 8.190 nan 0.000 0.473 160 L N 5.022 126.206 121.223 -0.064 0.000 2.334 160 L HA 0.672 5.011 4.340 -0.001 0.000 0.276 160 L C -0.189 176.632 176.870 -0.082 0.000 1.014 160 L CA -0.226 54.585 54.840 -0.048 0.000 0.815 160 L CB 1.734 43.753 42.059 -0.066 0.000 1.268 160 L HN 0.944 nan 8.230 nan 0.000 0.428 161 N N 1.772 120.378 118.700 -0.158 0.000 2.321 161 N HA 0.620 5.359 4.740 -0.001 0.000 0.290 161 N C -1.760 173.307 175.510 -0.738 0.000 1.212 161 N CA -0.756 52.024 53.050 -0.450 0.000 0.767 161 N CB 2.135 40.283 38.487 -0.564 0.000 1.494 161 N HN 0.423 nan 8.380 nan 0.000 0.479 162 S N 0.266 115.435 115.700 -0.884 0.000 2.541 162 S HA 0.582 5.051 4.470 -0.001 0.000 0.271 162 S C -2.017 172.216 174.600 -0.613 0.000 1.133 162 S CA -0.631 57.232 58.200 -0.562 0.000 0.876 162 S CB 0.957 64.065 63.200 -0.153 0.000 1.105 162 S HN 0.476 nan 8.310 nan 0.000 0.470 163 W N 2.824 124.195 121.300 0.119 0.000 2.883 163 W HA 0.370 5.029 4.660 -0.001 0.000 0.335 163 W C 0.005 176.598 176.519 0.122 0.000 1.083 163 W CA -0.781 56.648 57.345 0.140 0.000 1.233 163 W CB 1.613 31.149 29.460 0.126 0.000 1.412 163 W HN 0.777 nan 8.180 nan 0.000 0.490 164 T N -1.335 113.398 114.554 0.299 0.000 2.927 164 T HA 0.293 4.642 4.350 -0.001 0.000 0.281 164 T C -0.314 174.551 174.700 0.275 0.000 0.998 164 T CA -0.448 61.781 62.100 0.215 0.000 1.019 164 T CB 2.276 71.214 68.868 0.116 0.000 1.061 164 T HN 0.166 nan 8.240 nan 0.000 0.518 165 D N -0.365 120.154 120.400 0.200 0.000 2.433 165 D HA 0.161 4.801 4.640 -0.001 0.000 0.255 165 D C 0.079 176.407 176.300 0.046 0.000 1.226 165 D CA -0.378 53.752 54.000 0.218 0.000 1.015 165 D CB 0.644 41.525 40.800 0.136 0.000 1.091 165 D HN 0.683 nan 8.370 nan 0.000 0.527 166 Q N 0.974 120.711 119.800 -0.106 0.000 2.271 166 Q HA 0.023 4.362 4.340 -0.001 0.000 0.273 166 Q C -0.873 174.987 176.000 -0.233 0.000 1.051 166 Q CA -0.223 55.259 55.803 -0.535 0.000 0.901 166 Q CB 0.404 28.910 28.738 -0.386 0.000 1.174 166 Q HN 0.352 nan 8.270 nan 0.000 0.385 167 D N 2.150 122.399 120.400 -0.252 0.000 2.533 167 D HA -0.095 4.544 4.640 -0.001 0.000 0.236 167 D C 0.881 177.124 176.300 -0.096 0.000 1.137 167 D CA 0.903 54.820 54.000 -0.138 0.000 0.867 167 D CB 0.874 41.592 40.800 -0.138 0.000 1.170 167 D HN 0.693 nan 8.370 nan 0.000 0.474 168 S N 3.530 119.195 115.700 -0.058 0.000 2.380 168 S HA -0.312 4.157 4.470 -0.001 0.000 0.229 168 S C 1.432 176.008 174.600 -0.039 0.000 1.043 168 S CA 1.201 59.378 58.200 -0.037 0.000 1.038 168 S CB -0.218 62.968 63.200 -0.023 0.000 0.872 168 S HN 0.548 nan 8.310 nan 0.000 0.456 169 K N 1.595 121.967 120.400 -0.046 0.000 2.017 169 K HA 0.019 4.338 4.320 -0.001 0.000 0.207 169 K C 1.325 177.891 176.600 -0.055 0.000 1.035 169 K CA 1.235 57.496 56.287 -0.043 0.000 0.947 169 K CB -0.225 32.251 32.500 -0.040 0.000 0.749 169 K HN 0.537 nan 8.250 nan 0.000 0.443 170 D N -0.269 120.089 120.400 -0.070 0.000 2.525 170 D HA 0.098 4.738 4.640 -0.001 0.000 0.229 170 D C -0.527 175.710 176.300 -0.105 0.000 1.202 170 D CA -0.107 53.846 54.000 -0.078 0.000 0.828 170 D CB 0.487 41.249 40.800 -0.064 0.000 1.008 170 D HN 0.057 nan 8.370 nan 0.000 0.493 171 S N -1.594 114.032 115.700 -0.123 0.000 3.270 171 S HA -0.174 4.296 4.470 -0.001 0.000 0.293 171 S C 0.499 174.975 174.600 -0.208 0.000 1.278 171 S CA 1.337 59.447 58.200 -0.151 0.000 1.038 171 S CB -1.935 61.181 63.200 -0.140 0.000 1.218 171 S HN 0.610 nan 8.310 nan 0.000 0.659 172 T N -0.099 114.309 114.554 -0.244 0.000 2.942 172 T HA 0.703 5.052 4.350 -0.001 0.000 0.289 172 T C -0.527 173.879 174.700 -0.491 0.000 1.044 172 T CA -0.431 61.522 62.100 -0.245 0.000 1.023 172 T CB 0.716 69.544 68.868 -0.067 0.000 1.123 172 T HN 0.177 nan 8.240 nan 0.000 0.512 173 Y N 0.062 120.175 120.300 -0.311 0.000 2.568 173 Y HA 0.683 5.232 4.550 -0.001 0.000 0.327 173 Y C 0.673 176.183 175.900 -0.650 0.000 1.163 173 Y CA -0.709 57.112 58.100 -0.464 0.000 1.219 173 Y CB 1.661 39.793 38.460 -0.548 0.000 1.308 173 Y HN 0.456 nan 8.280 nan 0.000 0.503 174 S N 1.315 116.926 115.700 -0.150 0.000 2.546 174 S HA 0.621 5.090 4.470 -0.001 0.000 0.274 174 S C -1.308 173.441 174.600 0.248 0.000 1.121 174 S CA -0.858 57.357 58.200 0.025 0.000 0.887 174 S CB 1.793 65.026 63.200 0.054 0.000 1.094 174 S HN 0.614 nan 8.310 nan 0.000 0.474 175 M N 1.930 121.752 119.600 0.369 0.000 2.591 175 M HA 0.633 5.112 4.480 -0.001 0.000 0.306 175 M C -1.026 175.356 176.300 0.136 0.000 1.190 175 M CA -0.351 55.059 55.300 0.183 0.000 0.889 175 M CB 2.112 34.852 32.600 0.234 0.000 1.728 175 M HN 0.640 nan 8.290 nan 0.000 0.458 176 S N 1.148 116.830 115.700 -0.030 0.000 2.536 176 S HA 0.768 5.238 4.470 -0.001 0.000 0.298 176 S C -1.498 173.034 174.600 -0.113 0.000 1.083 176 S CA -0.472 57.725 58.200 -0.005 0.000 0.995 176 S CB 1.819 65.038 63.200 0.031 0.000 1.058 176 S HN 0.704 nan 8.310 nan 0.000 0.488 177 S N 2.203 117.875 115.700 -0.046 0.000 2.614 177 S HA 0.628 5.097 4.470 -0.001 0.000 0.275 177 S C -1.418 173.256 174.600 0.122 0.000 1.161 177 S CA -0.432 57.814 58.200 0.077 0.000 0.969 177 S CB 1.338 64.695 63.200 0.262 0.000 1.059 177 S HN 0.709 nan 8.310 nan 0.000 0.482 178 T N 4.836 119.370 114.554 -0.034 0.000 2.792 178 T HA 0.491 4.840 4.350 -0.001 0.000 0.280 178 T C -1.039 173.445 174.700 -0.360 0.000 0.990 178 T CA -0.457 61.544 62.100 -0.165 0.000 0.960 178 T CB 1.187 69.956 68.868 -0.166 0.000 0.939 178 T HN 0.542 nan 8.240 nan 0.000 0.439 179 L N 4.146 124.950 121.223 -0.699 0.000 2.262 179 L HA 0.521 4.860 4.340 -0.001 0.000 0.288 179 L C -0.182 176.428 176.870 -0.434 0.000 1.035 179 L CA 0.000 54.386 54.840 -0.757 0.000 0.820 179 L CB 0.513 41.741 42.059 -1.385 0.000 1.204 179 L HN 0.578 nan 8.230 nan 0.000 0.424 180 T N 6.604 120.993 114.554 -0.276 0.000 2.771 180 T HA 0.640 4.989 4.350 -0.001 0.000 0.291 180 T C 0.061 174.675 174.700 -0.143 0.000 0.954 180 T CA -0.160 61.824 62.100 -0.193 0.000 1.045 180 T CB 0.680 69.465 68.868 -0.139 0.000 0.917 180 T HN 0.478 nan 8.240 nan 0.000 0.484 181 L N 1.541 122.693 121.223 -0.118 0.000 2.235 181 L HA 0.625 4.964 4.340 -0.001 0.000 0.260 181 L C 0.517 177.369 176.870 -0.030 0.000 1.025 181 L CA -1.127 53.689 54.840 -0.041 0.000 0.836 181 L CB 1.431 43.513 42.059 0.039 0.000 1.395 181 L HN 0.432 nan 8.230 nan 0.000 0.443 182 T N -0.593 113.974 114.554 0.022 0.000 2.875 182 T HA 0.137 4.486 4.350 -0.001 0.000 0.284 182 T C 0.845 175.587 174.700 0.069 0.000 0.995 182 T CA -0.533 61.584 62.100 0.028 0.000 1.060 182 T CB 1.611 70.502 68.868 0.037 0.000 0.967 182 T HN 0.527 nan 8.240 nan 0.000 0.476 183 K N 1.860 122.289 120.400 0.050 0.000 2.113 183 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 183 K C 0.988 177.681 176.600 0.153 0.000 1.047 183 K CA 1.979 58.324 56.287 0.097 0.000 0.928 183 K CB -0.036 32.493 32.500 0.050 0.000 0.716 183 K HN 0.541 nan 8.250 nan 0.000 0.446 184 D N 0.149 120.609 120.400 0.100 0.000 2.097 184 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 184 D C 1.722 178.080 176.300 0.096 0.000 0.989 184 D CA 1.276 55.325 54.000 0.081 0.000 0.827 184 D CB -0.035 40.794 40.800 0.049 0.000 0.966 184 D HN 0.261 nan 8.370 nan 0.000 0.456 185 E N -0.860 119.418 120.200 0.130 0.000 2.427 185 E HA -0.138 4.211 4.350 -0.001 0.000 0.196 185 E C 1.423 178.217 176.600 0.323 0.000 1.028 185 E CA 0.423 56.934 56.400 0.185 0.000 0.864 185 E CB -0.212 29.590 29.700 0.169 0.000 0.813 185 E HN 0.426 nan 8.360 nan 0.000 0.514 186 Y N 1.063 121.460 120.300 0.162 0.000 2.153 186 Y HA 0.072 4.621 4.550 -0.001 0.000 0.289 186 Y C 1.710 177.753 175.900 0.239 0.000 1.119 186 Y CA 1.892 60.109 58.100 0.195 0.000 1.116 186 Y CB -0.087 38.401 38.460 0.046 0.000 1.004 186 Y HN 0.050 nan 8.280 nan 0.000 0.501 187 E N 0.216 120.473 120.200 0.096 0.000 2.204 187 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 187 E C 1.478 178.038 176.600 -0.066 0.000 0.990 187 E CA 0.773 57.165 56.400 -0.014 0.000 0.821 187 E CB -0.196 29.542 29.700 0.063 0.000 0.750 187 E HN 0.413 nan 8.360 nan 0.000 0.477 188 R N 0.848 121.285 120.500 -0.105 0.000 2.849 188 R HA 0.060 4.399 4.340 -0.001 0.000 0.238 188 R C -0.055 175.896 176.300 -0.582 0.000 1.403 188 R CA 0.344 56.273 56.100 -0.284 0.000 1.303 188 R CB -0.133 29.990 30.300 -0.295 0.000 1.191 188 R HN 0.177 nan 8.270 nan 0.000 0.533 189 H N -2.206 116.827 119.070 -0.062 0.000 2.932 189 H HA 0.077 4.632 4.556 -0.001 0.000 0.307 189 H C -0.046 175.199 175.328 -0.139 0.000 1.391 189 H CA -0.658 55.324 56.048 -0.110 0.000 1.130 189 H CB 1.253 30.922 29.762 -0.156 0.000 1.836 189 H HN 0.080 nan 8.280 nan 0.000 0.522 190 N N -1.037 117.627 118.700 -0.060 0.000 2.575 190 N HA 0.000 4.740 4.740 -0.001 0.000 0.258 190 N C -0.690 174.669 175.510 -0.253 0.000 1.019 190 N CA 0.009 53.008 53.050 -0.084 0.000 0.909 190 N CB 0.325 38.786 38.487 -0.043 0.000 1.728 190 N HN 0.216 nan 8.380 nan 0.000 0.604 191 S N 0.218 115.700 115.700 -0.362 0.000 2.474 191 S HA 0.307 4.776 4.470 -0.001 0.000 0.276 191 S C -1.339 172.812 174.600 -0.748 0.000 1.227 191 S CA -0.497 57.453 58.200 -0.415 0.000 1.050 191 S CB -0.100 62.959 63.200 -0.235 0.000 0.939 191 S HN 0.269 nan 8.310 nan 0.000 0.490 192 Y N 1.298 121.358 120.300 -0.400 0.000 2.341 192 Y HA 0.499 5.048 4.550 -0.001 0.000 0.337 192 Y C 0.769 176.558 175.900 -0.186 0.000 1.014 192 Y CA -0.554 57.372 58.100 -0.290 0.000 1.111 192 Y CB 1.816 39.972 38.460 -0.506 0.000 1.194 192 Y HN 0.527 nan 8.280 nan 0.000 0.462 193 T N 2.163 116.721 114.554 0.008 0.000 2.876 193 T HA 0.340 4.689 4.350 -0.001 0.000 0.289 193 T C -1.310 173.222 174.700 -0.280 0.000 1.014 193 T CA -0.690 61.355 62.100 -0.091 0.000 0.986 193 T CB 1.202 70.007 68.868 -0.107 0.000 1.021 193 T HN 0.760 nan 8.240 nan 0.000 0.458 194 c N 3.972 122.289 118.600 -0.472 0.000 2.291 194 c HA 0.589 5.158 4.570 -0.001 0.000 0.322 194 c C 0.215 174.055 174.090 -0.415 0.000 1.205 194 c CA -0.692 55.136 56.329 -0.835 0.000 1.495 194 c CB -0.965 40.987 42.510 -0.930 0.000 2.127 194 c HN 1.005 nan 8.230 nan 0.000 0.452 195 E N 4.652 124.656 120.200 -0.326 0.000 2.167 195 E HA 0.574 4.923 4.350 -0.001 0.000 0.284 195 E C -0.252 176.246 176.600 -0.169 0.000 1.016 195 E CA -0.153 56.132 56.400 -0.191 0.000 0.817 195 E CB 1.330 30.950 29.700 -0.134 0.000 1.080 195 E HN 0.917 nan 8.360 nan 0.000 0.397 196 A N 3.973 126.713 122.820 -0.133 0.000 2.305 196 A HA 0.531 4.851 4.320 -0.001 0.000 0.322 196 A C -0.490 177.050 177.584 -0.073 0.000 1.187 196 A CA -0.556 51.412 52.037 -0.114 0.000 0.825 196 A CB 1.287 20.216 19.000 -0.118 0.000 1.164 196 A HN 0.647 nan 8.150 nan 0.000 0.498 197 T N 2.161 116.680 114.554 -0.057 0.000 2.824 197 T HA 0.667 5.017 4.350 -0.001 0.000 0.282 197 T C -0.687 174.019 174.700 0.010 0.000 0.993 197 T CA -0.341 61.744 62.100 -0.025 0.000 0.967 197 T CB 1.010 69.858 68.868 -0.032 0.000 0.960 197 T HN 0.767 nan 8.240 nan 0.000 0.441 198 H N 1.497 120.515 119.070 -0.086 0.000 3.017 198 H HA 0.268 4.823 4.556 -0.001 0.000 0.346 198 H C -0.153 175.154 175.328 -0.035 0.000 1.286 198 H CA -0.765 55.233 56.048 -0.085 0.000 1.120 198 H CB 2.047 31.742 29.762 -0.112 0.000 1.860 198 H HN 0.708 nan 8.280 nan 0.000 0.542 199 K N 0.113 120.280 120.400 -0.389 0.000 2.569 199 K HA 0.030 4.349 4.320 -0.001 0.000 0.193 199 K C 0.583 177.196 176.600 0.020 0.000 1.026 199 K CA 1.108 57.306 56.287 -0.147 0.000 1.093 199 K CB 0.038 32.428 32.500 -0.183 0.000 0.849 199 K HN 0.434 nan 8.250 nan 0.000 0.509 200 T N -3.050 111.605 114.554 0.168 0.000 3.039 200 T HA 0.015 4.365 4.350 -0.001 0.000 0.250 200 T C 0.983 175.747 174.700 0.106 0.000 1.052 200 T CA -0.017 62.196 62.100 0.188 0.000 1.125 200 T CB 0.284 69.328 68.868 0.293 0.000 0.908 200 T HN 0.165 nan 8.240 nan 0.000 0.473 201 S N 0.142 115.895 115.700 0.087 0.000 2.648 201 S HA 0.489 4.958 4.470 -0.001 0.000 0.305 201 S C 0.496 175.113 174.600 0.029 0.000 1.094 201 S CA -0.603 57.626 58.200 0.050 0.000 0.983 201 S CB 1.661 64.885 63.200 0.041 0.000 1.101 201 S HN 0.221 nan 8.310 nan 0.000 0.514 202 T N 1.785 116.350 114.554 0.018 0.000 3.069 202 T HA 0.399 4.748 4.350 -0.001 0.000 0.252 202 T C -0.201 174.500 174.700 0.001 0.000 1.053 202 T CA -0.083 62.022 62.100 0.008 0.000 0.964 202 T CB -0.040 68.832 68.868 0.008 0.000 1.005 202 T HN 0.410 nan 8.240 nan 0.000 0.532 203 S N 1.086 116.786 115.700 0.001 0.000 2.611 203 S HA 0.483 4.952 4.470 -0.001 0.000 0.268 203 S C -2.927 171.668 174.600 -0.008 0.000 1.156 203 S CA -1.207 56.990 58.200 -0.006 0.000 0.817 203 S CB 1.864 65.060 63.200 -0.007 0.000 1.122 203 S HN 0.031 nan 8.310 nan 0.000 0.466 204 P HA 0.446 nan 4.420 nan 0.000 0.278 204 P C -1.022 176.260 177.300 -0.030 0.000 1.238 204 P CA -0.359 62.725 63.100 -0.028 0.000 0.794 204 P CB 0.337 32.012 31.700 -0.042 0.000 0.955 205 I N 2.038 122.588 120.570 -0.034 0.000 2.533 205 I HA 0.079 4.248 4.170 -0.001 0.000 0.284 205 I C 0.524 176.608 176.117 -0.055 0.000 1.109 205 I CA -0.120 61.159 61.300 -0.035 0.000 1.412 205 I CB 0.580 38.560 38.000 -0.034 0.000 1.396 205 I HN 0.041 nan 8.210 nan 0.000 0.543 206 V N 7.278 127.163 119.914 -0.049 0.000 2.581 206 V HA 0.486 4.605 4.120 -0.001 0.000 0.303 206 V C -0.017 176.045 176.094 -0.053 0.000 1.041 206 V CA -0.790 61.471 62.300 -0.064 0.000 0.907 206 V CB 1.810 33.602 31.823 -0.052 0.000 0.994 206 V HN 0.555 nan 8.190 nan 0.000 0.442 207 K N 2.823 123.182 120.400 -0.068 0.000 2.471 207 K HA 0.712 5.031 4.320 -0.001 0.000 0.252 207 K C -1.060 175.530 176.600 -0.016 0.000 0.938 207 K CA -0.353 55.916 56.287 -0.030 0.000 0.796 207 K CB 2.313 34.796 32.500 -0.028 0.000 1.161 207 K HN 0.803 nan 8.250 nan 0.000 0.425 208 S N 1.815 117.534 115.700 0.033 0.000 2.661 208 S HA 0.841 5.310 4.470 -0.001 0.000 0.285 208 S C -0.751 173.941 174.600 0.153 0.000 1.138 208 S CA -0.916 57.301 58.200 0.029 0.000 0.855 208 S CB 1.356 64.538 63.200 -0.030 0.000 1.136 208 S HN 0.577 nan 8.310 nan 0.000 0.484 209 F N -1.440 118.584 119.950 0.123 0.000 2.985 209 F HA 0.860 5.386 4.527 -0.001 0.000 0.322 209 F C -1.525 174.380 175.800 0.175 0.000 1.187 209 F CA -0.858 57.217 58.000 0.125 0.000 0.910 209 F CB 0.759 39.838 39.000 0.131 0.000 1.411 209 F HN 0.750 nan 8.300 nan 0.000 0.492 210 N N -0.418 118.475 118.700 0.322 0.000 3.373 210 N HA 0.623 5.362 4.740 -0.001 0.000 0.275 210 N C -1.892 173.825 175.510 0.346 0.000 1.489 210 N CA -1.234 51.954 53.050 0.229 0.000 0.872 210 N CB 1.559 40.074 38.487 0.046 0.000 1.555 210 N HN 0.992 nan 8.380 nan 0.000 0.500 211 R N 0.000 120.627 120.500 0.212 0.000 2.786 211 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 211 R CA 0.000 56.199 56.100 0.165 0.000 0.921 211 R CB 0.000 30.419 30.300 0.199 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535